Caffeine citrate

CAS Registry Number®

69-22-7
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CAS Name

Caffeine citrate

Molecular Formula

C8H10N4O2.C6H8O7

Cite this Page

Caffeine citrate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=69-22-7 (retrieved 2021-10-16) (CAS RN: 69-22-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C8H10N4O2.C6H8O7/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

InChIKey

InChIKey=RCQXSQPPHJPGOF-UHFFFAOYSA-N

SMILES

O=C1C2=C(N(C)C(=O)N1C)N=CN2C.C(CC(O)=O)(CC(O)=O)(C(O)=O)O

Canonical SMILES

O=C(O)CC(O)(C(=O)O)CC(=O)O.O=C1C2=C(N=CN2C)N(C(=O)N1C)C

Other Names for this Substance

  • 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, mixt. with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
  • Caffeine, citrate (1:1)
  • Caffeine citrate
  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, mixt. contg.
  • Citrated caffeine

Deleted or Replaced CAS Registry Numbers

2406-91-9, 8003-10-9